5-hydroxy-6-(methylamino)-1H-pyrimidin-2-one
| Internal ID | 4fb2e8db-964f-4e0f-8150-02aab2b5f096 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines |
| IUPAC Name | 5-hydroxy-6-(methylamino)-1H-pyrimidin-2-one |
| SMILES (Canonical) | CNC1=C(C=NC(=O)N1)O |
| SMILES (Isomeric) | CNC1=C(C=NC(=O)N1)O |
| InChI | InChI=1S/C5H7N3O2/c1-6-4-3(9)2-7-5(10)8-4/h2,9H,1H3,(H2,6,7,8,10) |
| InChI Key | NKYAFCJCSNNRTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H7N3O2 |
| Molecular Weight | 141.13 g/mol |
| Exact Mass | 141.053826475 g/mol |
| Topological Polar Surface Area (TPSA) | 73.70 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6965 | 69.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7534 | 75.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9307 | 93.07% |
| CYP3A4 substrate | - | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9384 | 93.84% |
| CYP2C9 inhibition | - | 0.9566 | 95.66% |
| CYP2C19 inhibition | - | 0.8795 | 87.95% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.6053 | 60.53% |
| CYP2C8 inhibition | - | 0.9583 | 95.83% |
| CYP inhibitory promiscuity | - | 0.9763 | 97.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.8130 | 81.30% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7179 | 71.79% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6224 | 62.24% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | - | 0.9006 | 90.06% |
| Androgen receptor binding | - | 0.7681 | 76.81% |
| Thyroid receptor binding | - | 0.7874 | 78.74% |
| Glucocorticoid receptor binding | - | 0.8961 | 89.61% |
| Aromatase binding | - | 0.8236 | 82.36% |
| PPAR gamma | - | 0.8650 | 86.50% |
| Honey bee toxicity | - | 0.9626 | 96.26% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9355 | 93.55% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.43% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.27% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.11% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.28% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.21% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 69009422 |
| LOTUS | LTS0158521 |
| wikiData | Q105181209 |